GENERAL INFO

Title: 000061274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -697.985996100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8806 2.9529 -0.6956 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3015 -43.9481 -47.2089 3.6985 -4.9483 3.0389

JOB |

Energies

Energy Value Units
SCF Done: -697.985963003 Eh
Zero-point correction 0.062216 Eh
Thermal correction to Energy 0.070096 Eh
Thermal correction to Enthalpy 0.071040 Eh
Thermal correction to Gibbs Free Energy 0.029993 Eh
Sum of electronic and zero-point Energies -697.923747 Eh
Sum of electronic and thermal Energies -697.915867 Eh
Sum of electronic and thermal Enthalpies -697.914923 Eh
Sum of electronic and thermal Free Energies -697.955970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9848 3.6758 -0.2235 4.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4582 -45.3445 -45.8384 0.0185 -4.8417 4.3705

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